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Curcumin sulfate triethylamine

CAT: 0926-FC180566-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-FC180566-01Size:1 mg
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CAS Number
339286-19-0
Smiles
COC1=C (C=CC (=C1) C=CC (=O) CC (=O) C=CC2=CC (=C (C=C2) OS (=O) (=O) O) OC) O
Molecular Formula
C21H19O9S.C6H16N
Molecular Weight
549.63 g/mol
Controlled
No

Chemical Information

Curcumin sulfate

Curcumin sulfate is a diarylheptanoid.

CAS Number339286-19-0
PubChem CID66645351
IUPAC Name[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] hydrogen sulfate
Molecular FormulaC21H20O9S
Molecular Weight448.4
XLogP2.6
Topological Polar Surface Area145
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Heavy Atom Count31
Formal Charge0
Complexity768
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)OS(=O)(=O)O)OC)O
InChI
InChI=1S/C21H20O9S/c1-28-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(21(12-15)29-2)30-31(25,26)27/h3-12,24H,13H2,1-2H3,(H,25,26,27)/b7-3+,8-4+
InChIKey
NEJVQQBBTRFOHB-FCXRPNKRSA-N
Chemical Structure
2D Structure
2D structure of Curcumin sulfate
CAS: 339286-19-0
CID: 66645351
Formula: C21H20O9S
MW: 448.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight448.4
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Exact Mass448.08280338
Monoisotopic Mass448.08280338
Topological Polar Surface Area145 Ų
Heavy Atom Count31
Formal Charge0
Complexity768
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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